N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-phenoxyacetamide

• ChemBase编号: 635502
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(CNC(=O)COc2ccccc2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: O=C(COc1ccccc1)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C20H19N3O3/c1-15-9-10-18(13-22-15)26-20-16(6-5-11-21-20)12-23-19(24)14-25-17-7-3-2-4-8-17/h2-11,13H,12,14H2,1H3,(H,23,24)
• InChIKey: QYZBNMTZVGIFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-phenoxyacetamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-phenoxyacetamide
• 别名: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.323372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0885496
• LogD (pH = 7.4): 2.223484
• Log P: 2.2255344
• 摩尔折射率: 96.7693 cm^3
• 极化性: 37.62802 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.19
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7